1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

C21H32N6O2 — CID 111994155

About 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (PubChem CID 111994155) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
• PubChem CID: 111994155
• Molecular Formula: C21H32N6O2
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.26
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
• SMILES: CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCc2nc(C(C)C)nn2C1
• InChI: InChI=1S/C21H32N6O2/c1-5-22-21(23-12-18(28)15-7-6-8-17(11-15)29-4)24-16-9-10-19-25-20(14(2)3)26-27(19)13-16/h6-8,11,14,16,18,28H,5,9-10,12-13H2,1-4H3,(H2,22,23,24)
• InChIKey: GZKYOGPIYSKTOO-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 96.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (CID 111994155) is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCc2nc(C(C)C)nn2C1.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?

The InChIKey is GZKYOGPIYSKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-5-22-21(23-12-18(28)15-7-6-8-17(11-15)29-4)24-16-9-10-19-25-20(14(2)3)26-27(19)13-16/h6-8,11,14,16,18,28H,5,9-10,12-13H2,1-4H3,(H2,22,23,24).

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine has a molecular weight of 400.53 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is sourced from PubChem (CID 111994155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).